(2S,4R,4aS,8R,9S,11aR,11bS)-4,8-bis(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalene-2,9-diol
PubChem CID: 137639558
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| Compound Synonyms | CHEMBL4070409 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,4R,4aS,8R,9S,11aR,11bS)-4,8-bis(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalene-2,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWRLZRIEZIOFOF-PHJNVHRLSA-N |
| Fcsp3 | 0.9 |
| Logs | -1.46 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.921 |
| Compound Name | (2S,4R,4aS,8R,9S,11aR,11bS)-4,8-bis(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,8,10,11,11a-decahydrocyclohepta[a]naphthalene-2,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0603256 |
| Inchi | InChI=1S/C20H34O4/c1-18(12-22)9-15(23)10-19(2)16-6-7-20(3,24)14(11-21)8-13(16)4-5-17(18)19/h8,14-17,21-24H,4-7,9-12H2,1-3H3/t14-,15-,16-,17-,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C[C@@H]1CO)CC[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients